%nprocshared=24
%mem=120GB
#p opt=(calcfc,noeigentest,maxstep=5,ts) freq=NoRaman genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

mol_34_tsguess

1 1
 C	-1.748338000	 4.508437000	-1.084807000
 H	-2.556842000	 4.293860000	-1.785900000
 N	-1.878433000	 3.582513000	 0.081220000
 O	-1.631147000	 5.617762000	 0.986231000
 Cu	-2.056665000	 1.549702000	-0.138139000
 C	-1.936643000	 5.879689000	-0.418050000
 H	-2.975247000	 6.218682000	-0.470170000
 H	-1.274526000	 6.669733000	-0.770046000
 N	-1.830609000	 1.409183000	 1.917114000
 O	-1.197987000	 1.931470000	 4.004200000
 C	-1.725156000	 4.280555000	 1.147190000
 C	-1.602268000	 3.832891000	 2.591391000
 C	-1.555538000	 2.326775000	 2.765024000
 C	-1.246501000	 0.472276000	 4.017572000
 H	-0.255781000	 0.110662000	 4.299620000
 H	-1.973464000	 0.169941000	 4.774300000
 C	-1.649129000	 0.087903000	 2.569574000
 H	-0.830882000	-0.415990000	 2.049179000
 C	-2.010960000	 0.186688000	-1.415557000
 C	-1.698942000	-0.766117000	-2.153221000
 C	-1.225171000	-1.881996000	-2.820223000
 C	-1.974964000	-3.149914000	-2.775022000
 C	-0.158333000	-1.662150000	-3.897367000
 O	 0.714798000	-0.587201000	-3.638570000
 H	 0.402551000	-2.586321000	-4.073736000
 H	-0.703858000	-1.435585000	-4.824193000
 C	-1.496923000	-4.319710000	-3.403773000
 C	-3.379559000	-5.581950000	-2.556433000
 C	-2.192570000	-5.520842000	-3.291336000
 C	-3.172801000	-3.229684000	-2.033177000
 C	-3.868728000	-4.429651000	-1.931608000
 H	-3.542030000	-2.342467000	-1.529741000
 H	-0.568569000	-4.308353000	-3.962207000
 H	-1.800152000	-6.413174000	-3.770203000
 H	-3.918082000	-6.521366000	-2.467813000
 H	-4.792536000	-4.467929000	-1.361331000
 C	-0.407887000	 4.235408000	-1.753143000
 C	-0.316199000	 3.164076000	-2.653235000
 C	 0.756722000	 4.941092000	-1.421169000
 C	 0.907604000	 2.807717000	-3.222488000
 H	-1.206784000	 2.588868000	-2.888372000
 C	 1.979808000	 4.604215000	-2.009459000
 H	 0.724707000	 5.757197000	-0.704610000
 C	 2.057870000	 3.540007000	-2.912605000
 H	 0.957600000	 1.949912000	-3.886644000
 H	 2.871333000	 5.172583000	-1.757823000
 H	 3.010118000	 3.278800000	-3.366084000
 C	-2.900838000	-0.754437000	 2.430995000
 C	-2.890430000	-1.876611000	 1.594335000
 C	-4.086822000	-0.399440000	 3.088207000
 C	-4.043556000	-2.650830000	 1.438926000
 H	-1.981268000	-2.125006000	 1.054767000
 C	-5.241123000	-1.167348000	 2.926648000
 H	-4.111814000	 0.481941000	 3.725594000
 C	-5.220009000	-2.299495000	 2.104859000
 H	-4.019487000	-3.524142000	 0.793777000
 H	-6.155141000	-0.884763000	 3.442487000
 H	-6.117610000	-2.900278000	 1.983451000
 H	 1.337892000	-0.915854000	-2.954959000
 C	-2.832610000	 4.361941000	 3.377714000
 H	-3.759882000	 3.939770000	 2.976374000
 H	-2.878869000	 5.451605000	 3.304527000
 H	-2.744272000	 4.081934000	 4.431037000
 C	-0.298019000	 4.444735000	 3.170026000
 H	 0.580572000	 4.080168000	 2.627250000
 H	-0.196461000	 4.171776000	 4.222096000
 H	-0.331564000	 5.533167000	 3.090711000
 S	 0.583322000	-2.459132000	-0.994955000
 O	 1.952184000	-2.096020000	-1.595354000
 O	 0.291397000	-1.822421000	 0.345884000
 C	 0.663103000	-4.243312000	-0.695135000
 C	 1.509166000	-5.035003000	-1.475441000
 C	-0.256865000	-4.816010000	 0.188029000
 C	 1.447902000	-6.424425000	-1.349180000
 H	 2.207333000	-4.564263000	-2.160277000
 C	-0.315926000	-6.205521000	 0.300383000
 H	-0.910394000	-4.184116000	 0.780998000
 C	 0.533231000	-7.008850000	-0.467975000
 H	 2.110062000	-7.049908000	-1.941783000
 H	-1.024620000	-6.661056000	 0.986619000
 H	 0.480793000	-8.090614000	-0.380460000
 H	 2.619814000	-0.242333000	-0.491777000
 N	 3.204744000	 0.265197000	 0.182004000
 C	 4.607572000	 0.243857000	-0.445924000
 C	 2.555890000	 1.665181000	 0.225504000
 C	 3.083673000	-0.569084000	 1.447083000
 C	 4.572150000	 0.920383000	-1.818652000
 C	 5.113685000	-1.197010000	-0.558570000
 C	 3.404258000	 2.732036000	 0.909363000
 C	 1.149332000	 1.584431000	 0.806068000
 C	 3.980701000	-0.147536000	 2.599274000
 H	 5.244993000	 0.810494000	 0.234405000
 H	 2.454341000	 1.920892000	-0.829228000
 H	 2.031418000	-0.554497000	 1.722140000
 H	 3.296006000	-1.591376000	 1.137609000
 H	 4.370680000	 1.992168000	-1.764306000
 H	 5.550503000	 0.794242000	-2.291955000
 H	 3.822708000	 0.453721000	-2.469550000
 H	 5.329063000	-1.645108000	 0.415113000
 H	 4.389694000	-1.826891000	-1.086996000
 H	 6.047757000	-1.190428000	-1.128257000
 H	 4.417793000	 2.801743000	 0.505208000
 H	 2.916602000	 3.695897000	 0.729987000
 H	 3.465733000	 2.585216000	 1.990092000
 H	 0.574936000	 0.758467000	 0.375540000
 H	 1.153723000	 1.480549000	 1.895690000
 H	 0.627073000	 2.510979000	 0.557902000
 H	 3.893488000	-0.906870000	 3.384222000
 H	 5.034776000	-0.091336000	 2.311998000
 H	 3.684610000	 0.810633000	 3.031476000

-C -N -O -H -S -F 0
6-31g(d)
****
-Cu 0
LANL2DZ
****

-Cu 0
LANL2DZ


